(3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride

C17H16Cl2N2O3 — CID 66724787

IUPAC(3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
SMILESCl.N#Cc1cc(O)cc(-c2cc([C@H](CN)CC(=O)O)ccc2Cl)c1
InChIInChI=1S/C17H15ClN2O3.ClH/c18-16-2-1-11(13(9-20)7-17(22)23)6-15(16)12-3-10(8-19)4-14(21)5-12;/h1-6,13,21H,7,9,20H2,(H,22,23);1H/t13-;/m0./s1
InChIKeyZSNJWDMMVVTVOG-ZOWNYOTGSA-N
MW367.23 g/mol
LogP3.52
Rot. Bonds5

About (3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride

(3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride (PubChem CID 66724787) has the molecular formula C17H16Cl2N2O3 and a molecular weight of 367.23 g/mol. Its IUPAC name is (3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
PubChem CID66724787
Molecular FormulaC17H16Cl2N2O3
Molecular Weight367.23 g/mol
Exact Mass366.05
IUPAC Name(3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
SMILESCl.N#Cc1cc(O)cc(-c2cc([C@H](CN)CC(=O)O)ccc2Cl)c1
InChIInChI=1S/C17H15ClN2O3.ClH/c18-16-2-1-11(13(9-20)7-17(22)23)6-15(16)12-3-10(8-19)4-14(21)5-12;/h1-6,13,21H,7,9,20H2,(H,22,23);1H/t13-;/m0./s1
InChIKeyZSNJWDMMVVTVOG-ZOWNYOTGSA-N
XLogP3.52
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
CID 66724800
(3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
CID 66725043
3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid
CID 66725014
5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride
CID 66724976
3-(2,4-dichlorophenyl)-5-hydroxybenzonitrile
CID 53220133
4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride
CID 66724877
(3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid
CID 57392797
4-amino-3-(4-aminophenyl)butanoic acid
CID 15091311
4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride
CID 57432823
(3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride
CID 66725155
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
3-(3-amino-4-chlorophenyl)pentanoic acid
CID 67215699

Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride?
The IUPAC name of (3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride (CID 66724787) is (3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride.
What is the SMILES notation for (3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride?
The canonical SMILES for (3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride is Cl.N#Cc1cc(O)cc(-c2cc([C@H](CN)CC(=O)O)ccc2Cl)c1.
What is the InChIKey of (3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride?
The InChIKey is ZSNJWDMMVVTVOG-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H15ClN2O3.ClH/c18-16-2-1-11(13(9-20)7-17(22)23)6-15(16)12-3-10(8-19)4-14(21)5-12;/h1-6,13,21H,7,9,20H2,(H,22,23);1H/t13-;/m0./s1.
What are the key properties of (3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride?
(3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride has a molecular weight of 367.23 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride is sourced from PubChem (CID 66724787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).